6-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 845314
• Molecular Formular: C16H17ClN4O4
• Molecular Mass: 364.78358
• Monoisotopic Mass: 364.09383272
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1ncc(C(=O)O)cc1Cl)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C16H17ClN4O4/c17-13-6-10(16(24)25)8-18-15(13)20-4-1-5-21-12(9-20)7-11(19-21)2-3-14(22)23/h6-8H,1-5,9H2,(H,22,23)(H,24,25)
• InChIKey: JESZYZWHSRFPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[2-(2-carboxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-[2-(2-carboxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.540481
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7883894
• LogD (pH = 7.4): -4.8776402
• Log P: 1.1872119
• Molar Refractivity: 102.4789 cm^3
• Polarizability: 33.962845 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -2.97
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5